4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C30H45F3N4O5S — CID 160679482

IUPAC4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3csc(C)n3)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H44N4O3S.C2HF3O2/c1-3-4-10-25-28(35-27(34)32(25)19-22-8-6-5-7-9-22)13-17-30(18-14-28)23-11-15-31(16-12-23)26(33)24-20-36-21(2)29-24;3-2(4,5)1(6)7/h20,22-23,25H,3-19H2,1-2H3;(H,6,7)
InChIKeyRNYIJGQEFQOBEU-UHFFFAOYSA-N
MW630.77 g/mol
LogP6.12
Rot. Bonds7

About 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 160679482) has the molecular formula C30H45F3N4O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID160679482
Molecular FormulaC30H45F3N4O5S
Molecular Weight630.77 g/mol
Exact Mass630.31
IUPAC Name4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3csc(C)n3)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H44N4O3S.C2HF3O2/c1-3-4-10-25-28(35-27(34)32(25)19-22-8-6-5-7-9-22)13-17-30(18-14-28)23-11-15-31(16-12-23)26(33)24-20-36-21(2)29-24;3-2(4,5)1(6)7/h20,22-23,25H,3-19H2,1-2H3;(H,6,7)
InChIKeyRNYIJGQEFQOBEU-UHFFFAOYSA-N
XLogP6.12
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-Tert-butyl-2,2-difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 67291897
2,2-Difluoro-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 67291965
[2-(Methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838073
(2-methyl-1,3-thiazol-4-yl)-[(5R,9R)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869834
4-Butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 69633306

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 160679482) is 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3csc(C)n3)CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RNYIJGQEFQOBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3S.C2HF3O2/c1-3-4-10-25-28(35-27(34)32(25)19-22-8-6-5-7-9-22)13-17-30(18-14-28)23-11-15-31(16-12-23)26(33)24-20-36-21(2)29-24;3-2(4,5)1(6)7/h20,22-23,25H,3-19H2,1-2H3;(H,6,7).
What are the key properties of 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 630.77 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(cyclohexylmethyl)-8-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160679482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).